1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C14H14ClNO3 — CID 2339352

IUPAC1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C14H14ClNO3/c1-8-6-11(14(17)18)9(2)16(8)12-7-10(15)4-5-13(12)19-3/h4-7H,1-3H3,(H,17,18)
InChIKeyJPMXGRAFXCTDCE-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.45
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 2339352) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID2339352
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C14H14ClNO3/c1-8-6-11(14(17)18)9(2)16(8)12-7-10(15)4-5-13(12)19-3/h4-7H,1-3H3,(H,17,18)
InChIKeyJPMXGRAFXCTDCE-UHFFFAOYSA-N
XLogP3.45
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228326
1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 934175
1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 889247
1-(5-Chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974664
1-(3-Chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 156010125
1-(5-chloro-2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 882402
3-[1-(5-chloro-2-methoxyphenyl)-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 1879873
1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228226
1H-Pyrrole-3-acetic acid, 1-(4-chloro-2-methoxyphenyl)-2,5-dimethyl-
CID 206058
Ethyl 1-(3-chlorophenyl)-5-(3-methoxyphenyl)-2-methyl-pyrrole-3-carboxylate
CID 491841
Cyanomethyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 16262114

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 2339352) is 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is JPMXGRAFXCTDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-6-11(14(17)18)9(2)16(8)12-7-10(15)4-5-13(12)19-3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 2339352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).